(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid

C24H25N3O3 — CID 174160621

IUPAC(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)COC3(CC3)C4)cc12
InChIInChI=1S/C24H25N3O3/c1-14-11-25-22-18(14)9-17(12-26-22)15-7-16-10-24(4-5-24)30-13-20(16)19(8-15)21-3-2-6-27(21)23(28)29/h7-9,11-12,21H,2-6,10,13H2,1H3,(H,25,26)(H,28,29)/t21-/m0/s1
InChIKeyAERKUXLTPJZZMQ-NRFANRHFSA-N
MW403.48 g/mol
LogP4.96
Rot. Bonds2

About (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160621) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160621
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)COC3(CC3)C4)cc12
InChIInChI=1S/C24H25N3O3/c1-14-11-25-22-18(14)9-17(12-26-22)15-7-16-10-24(4-5-24)30-13-20(16)19(8-15)21-3-2-6-27(21)23(28)29/h7-9,11-12,21H,2-6,10,13H2,1H3,(H,25,26)(H,28,29)/t21-/m0/s1
InChIKeyAERKUXLTPJZZMQ-NRFANRHFSA-N
XLogP4.96
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid (CID 174160621) is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)COC3(CC3)C4)cc12.
What is the InChIKey of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is AERKUXLTPJZZMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-14-11-25-22-18(14)9-17(12-26-22)15-7-16-10-24(4-5-24)30-13-20(16)19(8-15)21-3-2-6-27(21)23(28)29/h7-9,11-12,21H,2-6,10,13H2,1H3,(H,25,26)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).